2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}benzen-1-olate

• ChemBase ID: 3300
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1(ccc2c(c1)nc([nH]2)c1ccccc1[O-])C(=[NH2+])N
• Canonical SMILES: [O-]c1ccccc1c1nc2c([nH]1)ccc(c2)C(=[NH2+])N
• InChI: InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
• InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[amino(iminiumyl)methyl]-1H-1,3-benzodiazol-2-yl}benzen-1-olate
• IUPAC Traditional name: 2-{5-[amino(iminio)methyl]-1H-1,3-benzodiazol-2-yl}benzenolate
• Synonyms: CRA_1144

Database IDs

• PubChem SID: 160966742; 46507619
• PubChem CID: 5353307

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.117757
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.51454794
• LogD (pH = 7.4): 0.029072085
• Log P: 1.4795451
• Molar Refractivity: 105.0738 cm^3
• Polarizability: 29.249445 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: -3.65
• Solubility (Water): 6.91e-02 g/l

DETAILS

DrugBank - DB03643

Drug information: experimental